(3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C27H32F3N5O — CID 156899219

IUPAC(3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1ccc2ccc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(CC6CCOCC6)C[C@@H]5C4)nn3)cc21
InChIInChI=1S/C27H32F3N5O/c1-34-7-4-18-2-3-19(12-25(18)34)24-13-23(27(28,29)30)26(33-32-24)31-22-10-20-15-35(16-21(20)11-22)14-17-5-8-36-9-6-17/h2-4,7,12-13,17,20-22H,5-6,8-11,14-16H2,1H3,(H,31,33)/t20-,21+,22?
InChIKeyYCPLRGMYFHYLRJ-CBQGHPETSA-N
MW499.58 g/mol
LogP5.20
Rot. Bonds5

About (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899219) has the molecular formula C27H32F3N5O and a molecular weight of 499.58 g/mol. Its IUPAC name is (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899219
Molecular FormulaC27H32F3N5O
Molecular Weight499.58 g/mol
Exact Mass499.26
IUPAC Name(3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1ccc2ccc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(CC6CCOCC6)C[C@@H]5C4)nn3)cc21
InChIInChI=1S/C27H32F3N5O/c1-34-7-4-18-2-3-19(12-25(18)34)24-13-23(27(28,29)30)26(33-32-24)31-22-10-20-15-35(16-21(20)11-22)14-17-5-8-36-9-6-17/h2-4,7,12-13,17,20-22H,5-6,8-11,14-16H2,1H3,(H,31,33)/t20-,21+,22?
InChIKeyYCPLRGMYFHYLRJ-CBQGHPETSA-N
XLogP5.20
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899219) is (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cn1ccc2ccc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(CC6CCOCC6)C[C@@H]5C4)nn3)cc21.
What is the InChIKey of (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is YCPLRGMYFHYLRJ-CBQGHPETSA-N. The full InChI is InChI=1S/C27H32F3N5O/c1-34-7-4-18-2-3-19(12-25(18)34)24-13-23(27(28,29)30)26(33-32-24)31-22-10-20-15-35(16-21(20)11-22)14-17-5-8-36-9-6-17/h2-4,7,12-13,17,20-22H,5-6,8-11,14-16H2,1H3,(H,31,33)/t20-,21+,22?.
What are the key properties of (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 499.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[6-(1-methylindol-6-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156899219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).